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IBS-ZINC05451031

 MMsINC code: MMs01947779
Type: Neutral
Formula: C23H19ClN2O3
SMILES:   Clc1ccccc1COc1cc(O)c(cc1)-c1n[nH]cc1-c1ccc(OC)cc1
InChI:   InChI=1/C23H19ClN2O3/c1-28-17-8-6-15(7-9-17)20-13-25-26-23(20)19-11-10-18(12-22(19)27)29-14-16-4-2-3-5-21(16)24/h2-13,27H,14H2,1H3,(H,25,26)

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Potential Energy
Epot(MMFF94)=112.977 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.869 g/mol  logS: -6.88348  SlogP: 5.9567  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0736346  Sterimol/B1: 2.39458  Sterimol/B2: 2.57392  Sterimol/B3: 5.50971
  Sterimol/B4: 10.5564  Sterimol/L: 17.3621 
 
 Surface and Volume Properties
  Accessible surface: 668.583  Positive charged surface: 389.37  Negative charged surface: 279.213  Volume: 377.5
  Hydrophobic surface: 532.947  Hydrophilic surface: 135.636
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.